Compound Detail

CHEMBL50619

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C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL50619
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVQZJGGVFKLMKX-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.3

MW (Da)

5.47

ALogP

HBA

HBD

35.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.34

IC50 2 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	IC50	6.68	6.43	210.0	2
Progesterone receptor CHEMBL208	Ki	6.34	6.34	455.0	1
Glucocorticoid receptor CHEMBL2034	Ki	5.39	5.39	4109.0	1
Androgen receptor CHEMBL1871	Ki	5.2	5.2	6387.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	IC50	=	210.0	nM	6.68	Antagonistic potency to the human progesterone receptor measured in the T-47D al...	8627601
Progesterone receptor	Ki	=	455.0	nM	6.34	Binding affinity determined for human Progesterone receptor A isoform	8627601
Progesterone receptor	IC50	=	660.0	nM	6.18	Concentration required to give half-maximal inhibition against human Progesteron...	8627601
Glucocorticoid receptor	Ki	=	4109.0	nM	5.39	Binding affinity was determined for human glucocorticoid receptor(hGR).	8627601
Androgen receptor	Ki	=	6387.0	nM	5.2	Binding affinity determined against human Androgen receptor	8627601

PubMed	DOI	Target Context	# Activities
8627601	10.1021/jm950747d	Progesterone receptor	6
8627601	10.1021/jm950747d	Glucocorticoid receptor	1
8627601	10.1021/jm950747d	Androgen receptor	1
8627601	10.1021/jm950747d	Estrogen receptor	1

Data from ChEMBL 36 via Core Engine